Bulletin of the American Physical Society
APS March Meeting 2023
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G61: Electrons, Phonons, Electron-Phonon Scattering and Phononics IV
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 418
Sponsoring Unit: DCOMP
Chair: Carla Verdi, University of Sydney
Abstract: G61.00008 : Efficient compression of first-principles electron-phonon interactions*
1:18 PM–1:30 PM
Dhruv C Desai
In this talk, we present a more efficient approach to parametrize e-ph interactions using a widely used compression technique, singular value decomposition (SVD). With proper improvements of the basic SVD scheme, we show a constrained SVD (c-SVD) method that achieves high accuracy for e-ph coupling and related properties (transport, renormalized band structure, superconducting Tc, etc) at significantly reduced computational cost compared to Wannier interpolation. This material-independent approach can systematically achieve a Pareto-optimal parametrization of e-ph interactions, leading to order-of-magnitude speed-ups. The talk will conclude by discussing future extensions to other interactions and incorporation of this computational tool in the Perturbo code .
 ] J.-J. Zhou, J. Park, I.-T. Lu, I. Maliyov, X. Tong, and M. Bernardi, PERTURBO: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics. Comput. Phys. Commun. 264,107970 (2021)
*This work was supported by the National Science Foundation under Grant No. OAC-2209262.
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